butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate

C35H45FN6O7S — CID 88937230

IUPACbutyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1ncc(-c2nc(N[C@@H]3CCCC[C@@H]3NC(=O)OCCCC)c(F)c3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)s1
InChIInChI=1S/C35H45FN6O7S/c1-5-7-15-48-34(44)39-25-12-10-9-11-24(25)38-31-29(36)23-20-42(19-21-13-14-22(46-3)17-26(21)47-4)32(43)28(23)30(40-31)27-18-37-33(50-27)41-35(45)49-16-8-6-2/h13-14,17-18,24-25H,5-12,15-16,19-20H2,1-4H3,(H,38,40)(H,39,44)(H,37,41,45)/t24-,25+/m1/s1
InChIKeyCUQWDPRCHVNAEW-RPBOFIJWSA-N
MW712.85 g/mol
LogP7.12
Rot. Bonds15

About butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate

butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 88937230) has the molecular formula C35H45FN6O7S and a molecular weight of 712.85 g/mol. Its IUPAC name is butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID88937230
Molecular FormulaC35H45FN6O7S
Molecular Weight712.85 g/mol
Exact Mass712.31
IUPAC Namebutyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1ncc(-c2nc(N[C@@H]3CCCC[C@@H]3NC(=O)OCCCC)c(F)c3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)s1
InChIInChI=1S/C35H45FN6O7S/c1-5-7-15-48-34(44)39-25-12-10-9-11-24(25)38-31-29(36)23-20-42(19-21-13-14-22(46-3)17-26(21)47-4)32(43)28(23)30(40-31)27-18-37-33(50-27)41-35(45)49-16-8-6-2/h13-14,17-18,24-25H,5-12,15-16,19-20H2,1-4H3,(H,38,40)(H,39,44)(H,37,41,45)/t24-,25+/m1/s1
InChIKeyCUQWDPRCHVNAEW-RPBOFIJWSA-N
XLogP7.12
TPSA153.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate (CID 88937230) is butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate is CCCCOC(=O)Nc1ncc(-c2nc(N[C@@H]3CCCC[C@@H]3NC(=O)OCCCC)c(F)c3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)s1.
What is the InChIKey of butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is CUQWDPRCHVNAEW-RPBOFIJWSA-N. The full InChI is InChI=1S/C35H45FN6O7S/c1-5-7-15-48-34(44)39-25-12-10-9-11-24(25)38-31-29(36)23-20-42(19-21-13-14-22(46-3)17-26(21)47-4)32(43)28(23)30(40-31)27-18-37-33(50-27)41-35(45)49-16-8-6-2/h13-14,17-18,24-25H,5-12,15-16,19-20H2,1-4H3,(H,38,40)(H,39,44)(H,37,41,45)/t24-,25+/m1/s1.
What are the key properties of butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate?
butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 712.85 g/mol, XLogP of 7.12, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-[6-[[(1R,2S)-2-(butoxycarbonylamino)cyclohexyl]amino]-2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 88937230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).